N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 560168
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12C(C(=O)NCCc3nc(cs3)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-16-13(6-8-19-17)21-11-22-16)20-9-7-15-23-14(10-25-15)12-4-2-1-3-5-12/h1-5,10-11,17,19H,6-9H2,(H,20,24)(H,21,22)
• InChIKey: FMBKNOUUGPXRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12387336
• LogD (pH = 7.4): 1.2633661
• Log P: 1.363357
• 摩尔折射率: 96.3467 cm^3
• 极化性: 38.428837 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.2
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5